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PreprintCC BY 4.0arXiv

Electronic Structure and Band-Edge Character of Ga-Substituted α-Al2O3: A First-Principles Study

  • Z. S. Machavariani
  • R. Ya. Kezerashvili
  • T. Tchelidze
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Abstract

We present a first-principles density functional theory study of substitutional Ga incorporation in an α-Al2O3-derived host, isolating chemical embedding effects without explicit geometric quantum confinement. Using a 30-atom α-Al2O3 supercell with two substituted Ga atoms, we examine three nonequivalent Ga-pair configurations and combine configuration-dependent energetics, local structural analysis, Ga-centered distortion metrics, and electronic-structure calculations.% to establish the relationship between local coordination distortion and band-edge modification. The energetically preferred configuration is governed not solely by Ga--O bond expansion but by the ability of the host lattice to accommodate bond-length and angular distortions around substituted Ga centers. Ga incorporation narrows the band gap relative to pristine α-Al2O3 without generating mid-gap states, primarily modifying the conduction-band manifold while preserving the oxygen-dominated valence edge. Band-edge charge densities and charge-density-difference maps show that the electronic response remains localized around the Ga-centered coordination environment. These results establish a chemically resolved baseline for understanding Ga incorporation in ultrawide-band-gap oxides and for future studies of confinement and interface effects in Ga-containing oxide nanostructures.

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Cite

BibTeXRIS
BibTeX
@misc{machavariani2026electronic,
  title = {{Electronic Structure and Band-Edge Character of Ga-Substituted $α$-Al$_2$O$_3$: A First-Principles Study}},
  author = {Z. S. Machavariani and R. Ya. Kezerashvili and T. Tchelidze},
  howpublished = {arXiv},
  year = {2026},
  month = aug,
  doi = {10.48550/arxiv.2608.26977},
  eprint = {2608.26977},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2608.26977},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Electronic Structure and Band-Edge Character of Ga-Substituted α-Al_2O_3: A First-Principles Study
AU  - Z. S. Machavariani
AU  - R. Ya. Kezerashvili
AU  - T. Tchelidze
PY  - 2026
DA  - 2026/08/29
PB  - arXiv
DO  - 10.48550/arxiv.2608.26977
UR  - https://arxiv.org/abs/2608.26977
AB  - We present a first-principles density functional theory study of substitutional Ga incorporation in an α-Al_2O_3-derived host, isolating chemical embedding effects without explicit geometric quantum confinement. Using a 30-atom α-Al_2O_3 supercell with two substituted Ga atoms, we examine three nonequivalent Ga-pair configurations and combine configuration-dependent energetics, local structural analysis, Ga-centered distortion metrics, and electronic-structure calculations.% to establish the relationship between local coordination distortion and band-edge modification. The energetically preferred configuration is governed not solely by Ga--O bond expansion but by the ability of the host lattice to accommodate bond-length and angular distortions around substituted Ga centers. Ga incorporation narrows the band gap relative to pristine α-Al_2O_3 without generating mid-gap states, primarily modifying the conduction-band manifold while preserving the oxygen-dominated valence edge. Band-edge charge densities and charge-density-difference maps show that the electronic response remains localized around the Ga-centered coordination environment. These results establish a chemically resolved baseline for understanding Ga incorporation in ultrawide-band-gap oxides and for future studies of confinement and interface effects in Ga-containing oxide nanostructures.
ER  -